3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

C102H106ClF3N10O15 — CID 159097891

About 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone

3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (PubChem CID 159097891) has the molecular formula C102H106ClF3N10O15 and a molecular weight of 1804.47 g/mol. Its IUPAC name is 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

Molecular Properties

• Compound Name: 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
• PubChem CID: 159097891
• Molecular Formula: C102H106ClF3N10O15
• Molecular Weight: 1804.47 g/mol
• Exact Mass: 1802.75
• IUPAC Name: 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone
• SMILES: CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ncccc2-n2c(C(F)(F)F)ccc23)cc1.CCn1cccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1=O.COC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC(C)(C)C
• InChI: InChI=1S/C27H30N2O5.C27H30N2O4.C25H24F3N3O3.C23H22ClN3O3/c1-19(18-31-2)33-23-11-10-20(17-24(23)32-3)26(30)28-15-12-27(13-16-28)25-9-6-14-29(25)21-7-4-5-8-22(21)34-27;1-26(2,3)32-22-12-11-19(18-23(22)31-4)25(30)28-16-13-27(14-17-28)24-10-7-15-29(24)20-8-5-6-9-21(20)33-27;1-23(2,33)17-7-5-16(6-8-17)22(32)30-14-11-24(12-15-30)19-9-10-20(25(26,27)28)31(19)18-4-3-13-29-21(18)34-24;1-2-25-11-3-5-17(21(25)28)22(29)26-13-9-23(10-14-26)20-6-4-12-27(20)18-8-7-16(24)15-19(18)30-23/h4-11,14,17,19H,12-13,15-16,18H2,1-3H3;5-12,15,18H,13-14,16-17H2,1-4H3;3-10,13,33H,11-12,14-15H2,1-2H3;3-8,11-12,15H,2,9-10,13-14H2,1H3/t19-;;;/m0.../s1
• InChIKey: KCXAGPHUYUSZQC-VLEZWVESSA-N
• XLogP: 18.09
• TPSA: 239.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.47
LogP ≤ 5	18.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The IUPAC name of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone (CID 159097891) is 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone.

What is the SMILES notation for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The canonical SMILES for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is CC(C)(O)c1ccc(C(=O)N2CCC3(CC2)Oc2ncccc2-n2c(C(F)(F)F)ccc23)cc1.CCn1cccc(C(=O)N2CCC3(CC2)Oc2cc(Cl)ccc2-n2cccc23)c1=O.COC[C@H](C)Oc1ccc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)cc1OC.COc1cc(C(=O)N2CCC3(CC2)Oc2ccccc2-n2cccc23)ccc1OC(C)(C)C.

What is the InChIKey of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

The InChIKey is KCXAGPHUYUSZQC-VLEZWVESSA-N. The full InChI is InChI=1S/C27H30N2O5.C27H30N2O4.C25H24F3N3O3.C23H22ClN3O3/c1-19(18-31-2)33-23-11-10-20(17-24(23)32-3)26(30)28-15-12-27(13-16-28)25-9-6-14-29(25)21-7-4-5-8-22(21)34-27;1-26(2,3)32-22-12-11-19(18-23(22)31-4)25(30)28-16-13-27(14-17-28)24-10-7-15-29(24)20-8-5-6-9-21(20)33-27;1-23(2,33)17-7-5-16(6-8-17)22(32)30-14-11-24(12-15-30)19-9-10-20(25(26,27)28)31(19)18-4-3-13-29-21(18)34-24;1-2-25-11-3-5-17(21(25)28)22(29)26-13-9-23(10-14-26)20-6-4-12-27(20)18-8-7-16(24)15-19(18)30-23/h4-11,14,17,19H,12-13,15-16,18H2,1-3H3;5-12,15,18H,13-14,16-17H2,1-4H3;3-10,13,33H,11-12,14-15H2,1-2H3;3-8,11-12,15H,2,9-10,13-14H2,1H3/t19-;;;/m0.../s1.

What are the key properties of 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone?

3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone has a molecular weight of 1804.47 g/mol, XLogP of 18.09, 13 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7'-chlorospiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-carbonyl)-1-ethylpyridin-2-one;[4-(2-hydroxypropan-2-yl)phenyl]-[3-(trifluoromethyl)spiro[8-oxa-2,10-diazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaene-7,4'-piperidine]-1'-yl]methanone;[3-methoxy-4-[(2S)-1-methoxypropan-2-yl]oxyphenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone;[3-methoxy-4-[(2-methylpropan-2-yl)oxy]phenyl]-spiro[piperidine-4,4'-pyrrolo[2,1-c][1,4]benzoxazine]-1-ylmethanone is sourced from PubChem (CID 159097891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).